@MOLECULE DB01135 152 157 1 SMALL USER_CHARGES @ATOM 1 O1 6.0036 -9.6481 13.1211 O.2 1 noname -0.2540 2 C1 6.0561 -8.7716 12.2314 C.2 1 noname 0.1402 3 O2 5.1049 -8.5819 11.1977 O.3 1 noname -0.2068 4 C2 7.1566 -7.7232 12.0739 C.3 1 noname 0.0430 5 C3 4.4391 -9.8240 11.0270 C.3 1 noname 0.0625 6 C4 8.1499 -7.8480 13.2180 C.3 1 noname 0.0430 7 C5 3.3567 -9.7014 9.9499 C.3 1 noname 0.0197 8 C6 9.2526 -6.8255 12.9722 C.2 1 noname 0.1402 9 C7 3.9375 -9.5373 8.5217 C.3 1 noname -0.0075 10 O3 9.3337 -6.0390 12.0041 O.2 1 noname -0.2540 11 O4 10.1639 -6.9334 14.0422 O.3 1 noname -0.2068 12 N1 3.7154 -8.3115 7.6902 N.4 1 noname 0.0163 13 C8 11.1931 -6.0171 13.7236 C.3 1 noname 0.0625 14 C9 4.7487 -7.2232 8.0202 C.3 1 noname 0.0341 15 C10 2.2944 -7.8273 7.6234 C.3 1 noname -0.0056 16 C11 3.8940 -8.9942 6.3877 C.3 1 noname -0.0206 17 C12 12.1765 -6.2588 14.8487 C.3 1 noname 0.0197 18 C13 4.3127 -6.3920 9.2079 C.2 1 noname -0.0039 19 C14 5.3130 -6.2967 6.8693 C.3 1 noname 0.0409 20 C15 1.8137 -6.9505 8.8133 C.3 1 noname 0.0420 21 C16 13.5929 -5.5741 14.7072 C.3 1 noname -0.0075 22 C17 5.2984 -5.7207 10.0065 C.2 1 noname 0.0535 23 C18 2.9160 -6.2982 9.5633 C.2 1 noname -0.0259 24 C19 4.3550 -5.3260 6.3112 C.2 1 noname -0.0464 25 N2 14.3994 -5.2388 15.9609 N.4 1 noname 0.0163 26 O5 6.6058 -5.7720 9.6741 O.3 1 noname -0.2605 27 C20 4.8690 -5.0002 11.1558 C.2 1 noname 0.0502 28 C21 2.4971 -5.5757 10.7242 C.2 1 noname -0.0266 29 C22 4.3583 -3.9946 6.8508 C.2 1 noname -0.0311 30 C23 3.4137 -5.7263 5.3050 C.2 1 noname -0.0311 31 C24 15.7779 -4.5369 15.8374 C.3 1 noname 0.0341 32 C25 13.4925 -4.3874 16.8369 C.3 1 noname -0.0056 33 C26 14.7132 -6.6330 16.4219 C.3 1 noname -0.0206 34 C27 7.0873 -4.4563 9.4426 C.3 1 noname 0.0424 35 O6 5.7822 -4.3664 11.9219 O.3 1 noname -0.2573 36 C28 3.4916 -4.9368 11.5108 C.2 1 noname 0.0352 37 C29 3.3565 -3.0690 6.4298 C.2 1 noname 0.0335 38 C30 2.4017 -4.8080 4.8846 C.2 1 noname 0.0335 39 C31 15.6730 -3.1396 15.3270 C.2 1 noname -0.0039 40 C32 16.7413 -4.4452 17.0965 C.3 1 noname 0.0409 41 C33 13.3004 -2.9136 16.3274 C.3 1 noname 0.0420 42 C34 5.7368 -4.8881 13.2418 C.3 1 noname 0.0425 43 O7 3.1239 -4.2559 12.6170 O.3 1 noname -0.2653 44 O8 3.3219 -1.8152 6.9290 O.3 1 noname -0.2655 45 C35 2.3881 -3.5004 5.4651 C.2 1 noname 0.0457 46 O9 1.4823 -5.1657 3.9631 O.3 1 noname -0.2655 47 C36 16.7013 -2.6211 14.4826 C.2 1 noname 0.0535 48 C37 14.4813 -2.3589 15.6160 C.2 1 noname -0.0259 49 C38 16.0713 -3.7167 18.1698 C.2 1 noname -0.0464 50 C39 2.8579 -2.9039 12.2741 C.3 1 noname 0.0424 51 C40 2.5096 -1.7917 8.0935 C.3 1 noname 0.0424 52 O10 1.4219 -2.6361 5.0883 O.3 1 noname -0.2579 53 C41 0.3548 -5.7322 4.6146 C.3 1 noname 0.0424 54 O11 17.7972 -3.3572 14.2003 O.3 1 noname -0.2605 55 C42 16.5462 -1.3057 13.9420 C.2 1 noname 0.0502 56 C43 14.3620 -1.0282 15.1097 C.2 1 noname -0.0266 57 C44 15.8469 -4.3347 19.3945 C.2 1 noname -0.0311 58 C45 15.6580 -2.4052 17.9671 C.2 1 noname -0.0311 59 C46 1.8683 -1.8862 3.9681 C.3 1 noname 0.0425 60 C47 17.5614 -4.1281 13.0314 C.3 1 noname 0.0424 61 O12 17.4934 -0.8048 13.1208 O.3 1 noname -0.2573 62 C48 15.3963 -0.5149 14.2632 C.2 1 noname 0.0352 63 C49 15.2090 -3.6412 20.4164 C.2 1 noname 0.0335 64 C50 15.0202 -1.7116 18.9890 C.2 1 noname 0.0335 65 C51 18.4713 -0.1191 13.8888 C.3 1 noname 0.0425 66 O13 15.2859 0.7331 13.7603 O.3 1 noname -0.2653 67 O14 14.9910 -4.2414 21.6058 O.3 1 noname -0.2655 68 C52 14.7957 -2.3296 20.2136 C.2 1 noname 0.0457 69 O15 14.6187 -0.4379 18.7920 O.3 1 noname -0.2655 70 C53 14.6118 0.6824 12.5116 C.3 1 noname 0.0424 71 C54 16.0995 -4.0104 22.4628 C.3 1 noname 0.0424 72 O16 14.1762 -1.6560 21.2061 O.3 1 noname -0.2579 73 C55 15.6628 0.4502 19.1629 C.3 1 noname 0.0424 74 C56 12.7742 -1.8613 21.1142 C.3 1 noname 0.0425 75 H1 7.6989 -7.9699 11.1612 H 1 noname 0.0378 76 H2 6.6807 -6.7482 12.1785 H 1 noname 0.0378 77 H3 5.2021 -10.5102 10.6595 H 1 noname 0.0575 78 H4 3.9448 -10.0177 11.9790 H 1 noname 0.0575 79 H5 7.6309 -7.5519 14.1296 H 1 noname 0.0378 80 H6 8.6030 -8.8367 13.1454 H 1 noname 0.0378 81 H7 2.8244 -10.6526 9.9550 H 1 noname 0.0357 82 H8 2.8229 -8.7769 10.1699 H 1 noname 0.0357 83 H9 5.0185 -9.5467 8.6609 H 1 noname 0.0941 84 H10 3.4564 -10.3211 7.9367 H 1 noname 0.0941 85 H11 11.6360 -6.3386 12.7809 H 1 noname 0.0575 86 H12 10.7772 -5.0139 13.8162 H 1 noname 0.0575 87 H13 5.5968 -7.8506 8.2947 H 1 noname 0.1038 88 H14 2.2635 -7.1839 6.7440 H 1 noname 0.0944 89 H15 1.6919 -8.7350 7.6560 H 1 noname 0.0944 90 H16 3.8735 -10.0736 6.5373 H 1 noname 0.0903 91 H17 3.0883 -8.7055 5.7127 H 1 noname 0.0903 92 H18 4.8517 -8.7055 5.9545 H 1 noname 0.0903 93 H19 11.7066 -5.8044 15.7209 H 1 noname 0.0357 94 H20 12.3564 -7.3336 14.8245 H 1 noname 0.0357 95 H21 6.0898 -5.6757 7.3155 H 1 noname 0.0390 96 H22 5.5515 -6.9472 6.0279 H 1 noname 0.0390 97 H23 1.2403 -6.1284 8.3850 H 1 noname 0.0382 98 H24 1.3465 -7.6252 9.5307 H 1 noname 0.0382 99 H25 14.2134 -6.3029 14.1857 H 1 noname 0.0941 100 H26 13.3979 -4.6016 14.2553 H 1 noname 0.0941 101 H27 1.4451 -5.5135 11.0027 H 1 noname 0.0654 102 H28 5.1148 -3.6892 7.5737 H 1 noname 0.0654 103 H29 3.4672 -6.7213 4.8631 H 1 noname 0.0654 104 H30 16.2192 -5.2047 15.0975 H 1 noname 0.1038 105 H31 12.5132 -4.8625 16.7786 H 1 noname 0.0944 106 H32 14.0076 -4.3163 17.7949 H 1 noname 0.0944 107 H33 14.7199 -6.6625 17.5115 H 1 noname 0.0903 108 H34 13.9556 -7.3197 16.0445 H 1 noname 0.0903 109 H35 15.6921 -6.9288 16.0445 H 1 noname 0.0903 110 H36 7.2681 -3.9624 10.3973 H 1 noname 0.0535 111 H37 8.0175 -4.5042 8.8765 H 1 noname 0.0535 112 H38 6.3459 -3.8925 8.8765 H 1 noname 0.0535 113 H39 16.8926 -5.4529 17.4835 H 1 noname 0.0390 114 H40 17.5998 -3.8313 16.8243 H 1 noname 0.0390 115 H41 12.5116 -2.9397 15.5756 H 1 noname 0.0382 116 H42 13.1900 -2.2856 17.2115 H 1 noname 0.0382 117 H43 5.7381 -5.9774 13.2022 H 1 noname 0.0535 118 H44 6.6081 -4.5437 13.7988 H 1 noname 0.0535 119 H45 4.8292 -4.5437 13.7375 H 1 noname 0.0535 120 H46 2.7419 -2.3144 13.1835 H 1 noname 0.0535 121 H47 3.6870 -2.5079 11.6877 H 1 noname 0.0535 122 H48 1.9405 -2.8516 11.6877 H 1 noname 0.0535 123 H49 2.2920 -2.8132 8.4054 H 1 noname 0.0535 124 H50 3.0366 -1.2719 8.8937 H 1 noname 0.0535 125 H51 1.5767 -1.2719 7.8753 H 1 noname 0.0535 126 H52 0.4876 -5.6655 5.6944 H 1 noname 0.0535 127 H53 -0.5439 -5.1877 4.3247 H 1 noname 0.0535 128 H54 0.2553 -6.7782 4.3247 H 1 noname 0.0535 129 H55 13.4973 -0.4156 15.3648 H 1 noname 0.0654 130 H56 16.1710 -5.3632 19.5535 H 1 noname 0.0654 131 H57 15.8340 -1.9206 17.0067 H 1 noname 0.0654 132 H58 2.1834 -2.5670 3.1774 H 1 noname 0.0535 133 H59 1.0553 -1.2580 3.6041 H 1 noname 0.0535 134 H60 2.7088 -1.2580 4.2630 H 1 noname 0.0535 135 H61 17.6113 -5.1884 13.2791 H 1 noname 0.0535 136 H62 16.5734 -3.8938 12.6348 H 1 noname 0.0535 137 H63 18.3183 -3.8938 12.2828 H 1 noname 0.0535 138 H64 18.2664 -0.2628 14.9497 H 1 noname 0.0535 139 H65 19.4600 -0.5128 13.6532 H 1 noname 0.0535 140 H66 18.4381 0.9446 13.6532 H 1 noname 0.0535 141 H67 14.4568 -0.3576 12.2244 H 1 noname 0.0535 142 H68 13.6475 1.1829 12.5987 H 1 noname 0.0535 143 H69 15.2138 1.1829 11.7531 H 1 noname 0.0535 144 H70 15.7759 -4.0778 23.5015 H 1 noname 0.0535 145 H71 16.8682 -4.7593 22.2724 H 1 noname 0.0535 146 H72 16.5051 -3.0167 22.2724 H 1 noname 0.0535 147 H73 15.7255 0.5035 20.2498 H 1 noname 0.0535 148 H74 16.6088 0.0864 18.7618 H 1 noname 0.0535 149 H75 15.4556 1.4423 18.7618 H 1 noname 0.0535 150 H76 12.3496 -1.9235 22.1161 H 1 noname 0.0535 151 H77 12.3194 -1.0284 20.5779 H 1 noname 0.0535 152 H78 12.5773 -2.7896 20.5779 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 12 9 1 12 11 13 1 13 12 14 1 14 12 15 1 15 12 16 1 16 13 17 1 17 14 18 1 18 14 19 1 19 15 20 1 20 17 21 1 21 18 22 2 22 18 23 1 23 19 24 1 24 20 23 1 25 21 25 1 26 22 26 1 27 22 27 1 28 23 28 2 29 24 29 2 30 24 30 1 31 25 31 1 32 25 32 1 33 25 33 1 34 26 34 1 35 27 35 1 36 27 36 2 37 28 36 1 38 29 37 1 39 30 38 2 40 31 39 1 41 31 40 1 42 32 41 1 43 35 42 1 44 36 43 1 45 37 44 1 46 37 45 2 47 38 46 1 48 38 45 1 49 39 47 2 50 39 48 1 51 40 49 1 52 41 48 1 53 43 50 1 54 44 51 1 55 45 52 1 56 46 53 1 57 47 54 1 58 47 55 1 59 48 56 2 60 49 57 2 61 49 58 1 62 52 59 1 63 54 60 1 64 55 61 1 65 55 62 2 66 56 62 1 67 57 63 1 68 58 64 2 69 61 65 1 70 62 66 1 71 63 67 1 72 63 68 2 73 64 69 1 74 64 68 1 75 66 70 1 76 67 71 1 77 68 72 1 78 69 73 1 79 72 74 1 80 4 75 1 81 4 76 1 82 5 77 1 83 5 78 1 84 6 79 1 85 6 80 1 86 7 81 1 87 7 82 1 88 9 83 1 89 9 84 1 90 13 85 1 91 13 86 1 92 14 87 1 93 15 88 1 94 15 89 1 95 16 90 1 96 16 91 1 97 16 92 1 98 17 93 1 99 17 94 1 100 19 95 1 101 19 96 1 102 20 97 1 103 20 98 1 104 21 99 1 105 21 100 1 106 28 101 1 107 29 102 1 108 30 103 1 109 31 104 1 110 32 105 1 111 32 106 1 112 33 107 1 113 33 108 1 114 33 109 1 115 34 110 1 116 34 111 1 117 34 112 1 118 40 113 1 119 40 114 1 120 41 115 1 121 41 116 1 122 42 117 1 123 42 118 1 124 42 119 1 125 50 120 1 126 50 121 1 127 50 122 1 128 51 123 1 129 51 124 1 130 51 125 1 131 53 126 1 132 53 127 1 133 53 128 1 134 56 129 1 135 57 130 1 136 58 131 1 137 59 132 1 138 59 133 1 139 59 134 1 140 60 135 1 141 60 136 1 142 60 137 1 143 65 138 1 144 65 139 1 145 65 140 1 146 70 141 1 147 70 142 1 148 70 143 1 149 71 144 1 150 71 145 1 151 71 146 1 152 73 147 1 153 73 148 1 154 73 149 1 155 74 150 1 156 74 151 1 157 74 152 1 @SUBSTRUCTURE 1 noname 1